6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

C134H120BrClIN17O7 — CID 157100115

About 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine

6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (PubChem CID 157100115) has the molecular formula C134H120BrClIN17O7 and a molecular weight of 2322.81 g/mol. Its IUPAC name is 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

Molecular Properties

• Compound Name: 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
• PubChem CID: 157100115
• Molecular Formula: C134H120BrClIN17O7
• Molecular Weight: 2322.81 g/mol
• Exact Mass: 2319.75
• IUPAC Name: 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine
• SMILES: CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Cl)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2I)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=NCc2c(-c4ccco4)ncn2-3)C1
• InChI: InChI=1S/C27H24BrN3O.C27H24ClN3O.C27H24IN3O.C27H24N4O3.C26H24N4O/c3*1-17-13-27(2,14-17)18-9-10-22-20(12-18)25(19-6-3-4-7-21(19)28)29-15-23-26(30-16-31(22)23)24-8-5-11-32-24;1-17-13-27(2,14-17)18-9-10-21-20(12-18)25(19-6-3-4-7-22(19)31(32)33)28-15-23-26(29-16-30(21)23)24-8-5-11-34-24;1-17-13-26(2,14-17)18-8-9-21-19(12-18)24(20-6-3-4-10-27-20)28-15-22-25(29-16-30(21)22)23-7-5-11-31-23/h3*3-12,16-17H,13-15H2,1-2H3;3-12,16-17H,13-15H2,1-2H3;3-12,16-17H,13-15H2,1-2H3
• InChIKey: AFQXZSNPJJXJRO-UHFFFAOYSA-N
• XLogP: 32.18
• TPSA: 272.63 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 16
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.81
LogP ≤ 5	32.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The IUPAC name of 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine (CID 157100115) is 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine.

What is the SMILES notation for 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The canonical SMILES for 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Br)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2Cl)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2I)=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccc2[N+](=O)[O-])=NCc2c(-c4ccco4)ncn2-3)C1.CC1CC(C)(c2ccc3c(c2)C(c2ccccn2)=NCc2c(-c4ccco4)ncn2-3)C1.

What is the InChIKey of 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

The InChIKey is AFQXZSNPJJXJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O.C27H24ClN3O.C27H24IN3O.C27H24N4O3.C26H24N4O/c3*1-17-13-27(2,14-17)18-9-10-22-20(12-18)25(19-6-3-4-7-21(19)28)29-15-23-26(30-16-31(22)23)24-8-5-11-32-24;1-17-13-27(2,14-17)18-9-10-21-20(12-18)25(19-6-3-4-7-22(19)31(32)33)28-15-23-26(29-16-30(21)23)24-8-5-11-34-24;1-17-13-26(2,14-17)18-8-9-21-19(12-18)24(20-6-3-4-10-27-20)28-15-22-25(29-16-30(21)22)23-7-5-11-31-23/h3*3-12,16-17H,13-15H2,1-2H3;3-12,16-17H,13-15H2,1-2H3;3-12,16-17H,13-15H2,1-2H3.

What are the key properties of 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine?

6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine has a molecular weight of 2322.81 g/mol, XLogP of 32.18, 16 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-bromophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;6-(2-chlorophenyl)-8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-iodophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-(2-nitrophenyl)-4H-imidazo[1,5-a][1,4]benzodiazepine;8-(1,3-dimethylcyclobutyl)-3-(furan-2-yl)-6-pyridin-2-yl-4H-imidazo[1,5-a][1,4]benzodiazepine is sourced from PubChem (CID 157100115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).